methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

C18H27F2N3O4S — CID 156774409

IUPACmethyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(NC3CCC(OC)CC3)CC2COC(F)F)s1
InChIInChI=1S/C18H27F2N3O4S/c1-25-14-5-3-11(4-6-14)22-12-7-13(10-27-17(19)20)23(9-12)18-21-8-15(28-18)16(24)26-2/h8,11-14,17,22H,3-7,9-10H2,1-2H3
InChIKeyVYSPBHILMBSYIW-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.66
Rot. Bonds8

About methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774409) has the molecular formula C18H27F2N3O4S and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774409
Molecular FormulaC18H27F2N3O4S
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Namemethyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(NC3CCC(OC)CC3)CC2COC(F)F)s1
InChIInChI=1S/C18H27F2N3O4S/c1-25-14-5-3-11(4-6-14)22-12-7-13(10-27-17(19)20)23(9-12)18-21-8-15(28-18)16(24)26-2/h8,11-14,17,22H,3-7,9-10H2,1-2H3
InChIKeyVYSPBHILMBSYIW-UHFFFAOYSA-N
XLogP2.66
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(Difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774289
2-[2-(Difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774332
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774366
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774374
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774383
Methyl 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774436
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774464
methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774475
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175150580
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 175151331
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175151407
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 175152882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774409) is methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CC(NC3CCC(OC)CC3)CC2COC(F)F)s1.
What is the InChIKey of methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is VYSPBHILMBSYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O4S/c1-25-14-5-3-11(4-6-14)22-12-7-13(10-27-17(19)20)23(9-12)18-21-8-15(28-18)16(24)26-2/h8,11-14,17,22H,3-7,9-10H2,1-2H3.
What are the key properties of methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).